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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCNC(CO)(CO)CO)C2=O |
| InChI: | InChI=1/C27H35N3O11/c1-25(40)12-5-4-6-15(34)16(12)20(35)17-13(25)7-14-19(30(2)3)21(36)18(23(38)27(14,41)22(17)37)24(39)28-11-29-26(8-31,9-32)10-33/h4-6,13-14,17,19,29,31-34,36,40-41H,7-11H2,1-3H3,(H,28,39)/p+1/t13-,14-,17+,19-,25+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.3125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 578.595 g/mol | logS: -1.54404 | SlogP: -4.0531 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.14011 | Sterimol/B1: 4.46875 | Sterimol/B2: 5.16154 | Sterimol/B3: 5.51827 | |||
| Sterimol/B4: 8.32265 | Sterimol/L: 16.974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.701 | Positive charged surface: 533.213 | Negative charged surface: 208.488 | Volume: 507.375 | |||
| Hydrophobic surface: 390.764 | Hydrophilic surface: 350.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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